diheptan-4-yl hydrogen phosphate

C14H31O4P — CID 22497552

IUPACdiheptan-4-yl hydrogen phosphate
SMILESCCCC(CCC)OP(=O)(O)OC(CCC)CCC
InChIInChI=1S/C14H31O4P/c1-5-9-13(10-6-2)17-19(15,16)18-14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3,(H,15,16)
InChIKeyKMNVYRXXUPEHDD-UHFFFAOYSA-N
MW294.37 g/mol
LogP5.06
Rot. Bonds12

About diheptan-4-yl hydrogen phosphate

diheptan-4-yl hydrogen phosphate (PubChem CID 22497552) has the molecular formula C14H31O4P and a molecular weight of 294.37 g/mol. Its IUPAC name is diheptan-4-yl hydrogen phosphate.

Molecular Properties

Compound Namediheptan-4-yl hydrogen phosphate
PubChem CID22497552
Molecular FormulaC14H31O4P
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Namediheptan-4-yl hydrogen phosphate
SMILESCCCC(CCC)OP(=O)(O)OC(CCC)CCC
InChIInChI=1S/C14H31O4P/c1-5-9-13(10-6-2)17-19(15,16)18-14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3,(H,15,16)
InChIKeyKMNVYRXXUPEHDD-UHFFFAOYSA-N
XLogP5.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

heptan-4-yl dihydrogen phosphate
CID 18763997
dodecan-4-yl phosphono hydrogen phosphate
CID 88765863
henicosan-4-yl dihydrogen phosphate
CID 175269897
6-methylnonan-4-yl dihydrogen phosphate
CID 152606222
didecan-3-yl hydrogen phosphate
CID 22497654
ethenyl(octan-4-yloxy)phosphinic acid
CID 88822160
1-hydroxypropyl(octan-4-yloxy)phosphinic acid
CID 88818158
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
trihexan-3-yl phosphate
CID 22497582
pentan-3-yl propyl hydrogen phosphate
CID 151314588
dotriacontan-16-yl dihydrogen phosphate
CID 87532136

Frequently Asked Questions

What is the IUPAC name of diheptan-4-yl hydrogen phosphate?
The IUPAC name of diheptan-4-yl hydrogen phosphate (CID 22497552) is diheptan-4-yl hydrogen phosphate.
What is the SMILES notation for diheptan-4-yl hydrogen phosphate?
The canonical SMILES for diheptan-4-yl hydrogen phosphate is CCCC(CCC)OP(=O)(O)OC(CCC)CCC.
What is the InChIKey of diheptan-4-yl hydrogen phosphate?
The InChIKey is KMNVYRXXUPEHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O4P/c1-5-9-13(10-6-2)17-19(15,16)18-14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3,(H,15,16).
What are the key properties of diheptan-4-yl hydrogen phosphate?
diheptan-4-yl hydrogen phosphate has a molecular weight of 294.37 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diheptan-4-yl hydrogen phosphate is sourced from PubChem (CID 22497552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).